logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


COMGENEX-ZINC04145819

 MMsINC code: MMs01129274
Type: Neutral
Formula: C20H14BrN3O
SMILES:   Brc1ccc(NC(=O)c2c3nc4c(nc3ccc2)cccc4C)cc1
InChI:   InChI=1/C20H14BrN3O/c1-12-4-2-6-16-18(12)24-19-15(5-3-7-17(19)23-16)20(25)22-14-10-8-13(21)9-11-14/h2-11H,1H3,(H,22,25)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=122.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.256 g/mol  logS: -5.72041  SlogP: 5.10622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147303  Sterimol/B1: 2.35956  Sterimol/B2: 2.64348  Sterimol/B3: 2.84519
  Sterimol/B4: 9.39665  Sterimol/L: 17.302 
 
 Surface and Volume Properties
  Accessible surface: 595.199  Positive charged surface: 290.088  Negative charged surface: 305.111  Volume: 330
  Hydrophobic surface: 526.849  Hydrophilic surface: 68.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.